Crystallography Open Database

Information card for entry 7116080

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Structure parameters

Formula	C48 H58 F12 N2 O10 P2 S6
Calculated formula	C48 H58 F12 N2 O10 P2 S6
SMILES	S1Cc2cc3OCCOCCOCCOCCOc4cc(OCCOCCOCCOCCOc(c3)c2)cc(c4)CSC2=CSC(=C3SC1=CS3)S2.[n+]1(ccc(c2cc[n+](cc2)C)cc1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Redox-switchable host-guest systems based on a bisthiotetrathiafulvalene-bridged cryptand
Authors of publication	Qi Wang; Ming Cheng; Yue Zhao; Zhen Yang; Juli Jiang; Leyong Wang; Yi Pan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15585
a	11.718 ± 0.0002 Å
b	25.4446 ± 0.0004 Å
c	26.3628 ± 0.0003 Å
α	90°
β	105.674 ± 0.001°
γ	90°
Cell volume	7568 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1064
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116080.cif
182221	2016-04-20	cif/7 Fixing Z values and formulae	7116080.cif
180274	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116080.cif
129003	2014-12-22	cif/ Adding structures of 7116080 via cif-deposit CGI script.	7116080.cif